From: laura (
Date: Wed Mar 05 2008 - 02:33:41 CST

Hi all,
When I use the paratool to compute the missing Charmm parameters, something puzzle me.
First is the Charmm charge. I transfer some "group" charges which is the existing Charmm molecule to the fragment model, and then, adjust the charges upon linking the group to form fragment model. I don't know whether this is reasonable.

Second is about the results. I find there are some different parameters corresponding to the same type of bond or angle.
For example, in the group of
 the parameter of "C-C-H1" and "C-C-H2" is different. The same group in different positions of the whole molecule also corresponds to different
How to control these parameters? Can I use the average of them?
Thank you for any help!